|
[ÇóÖú]
Annihilation of the first spin contaminantÒÑÓÐ1È˲ÎÓë
ÊäÈëÎļþ£º
%Chk=1C4NCH3CH2CH2COO-CO2.chk
%nprocs=4
%mem=1500MB
# B3LYP/6-31++G(d,p) Opt Freq
1C4NCH3CH2CH2COO-CO2
0 2
C 0 7.051887 0.220473 -0.314182
O 0 7.051887 0.220473 0.855188
O 0 7.051887 0.220473 -1.483551
N 0 3.562410 0.121345 -0.242184
C 0 3.562410 1.574320 -0.242184
C 0 4.947910 2.259510 -0.242184
C 0 5.777920 2.015320 -1.508230
C 0 7.126310 2.745900 -1.487390
H 0 3.855270 -0.316559 0.633737
H 0 4.015020 -0.302415 -1.044700
H 0 3.001140 1.899060 0.639550
H 0 3.000000 1.907900 -1.125550
H 0 5.499410 1.920260 0.643325
H 0 4.782730 3.339660 -0.123498
H 0 5.202460 2.337050 -2.387980
H 0 5.957450 0.938527 -1.635170
H 0 7.698760 2.554790 -2.401410
H 0 7.737450 2.424790 -0.635929
H 0 6.986300 3.829660 -1.401960
C 0 6.198110 -1.295940 2.074740
O 0 5.163620 -0.546488 1.918480
O 0 6.512400 -1.536670 3.256130
C 0 6.947800 -1.838090 0.879186
C 0 8.269000 -2.535770 1.227080
C 0 8.975390 -3.088820 -0.015766
H 0 6.269990 -2.532720 0.362934
H 0 7.112760 -1.004460 0.184574
H 0 8.925320 -1.827270 1.745280
H 0 8.073460 -3.344680 1.939180
H 0 9.917070 -3.577290 0.254474
H 0 8.353530 -3.829310 -0.532731
H 0 9.208010 -2.291600 -0.731799
Êä³öÎļþ£º
Rotational constants (GHZ): 0.5901915 0.2526108 0.2087757
Standard basis: 6-31++G(d,p) (6D, 7F)
There are 374 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
374 basis functions, 592 primitive gaussians, 374 cartesian basis functions
56 alpha electrons 55 beta electrons
nuclear repulsion energy 843.0713300026 Hartrees.
NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 374 RedAO= T NBF= 374
NBsUse= 374 1.00D-06 NBFU= 374
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Beta Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A)
<S**2> of initial guess= 0.7569
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.
SCF Done: E(UB+HF-LYP) = -709.481159903 A.U. after 20 cycles
Convg = 0.5049D-08 -V/T = 2.0096
S**2 = 0.7568
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7568, after 0.7500 |
» ²ÂÄãϲ»¶
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍƼö£¬¶ÔÄúͬÑùÓаïÖú:
|